3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one

C38H34Cl2F2N4O6 — CID 163281992

IUPAC3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(OCC4=C[C@@H](n5cnc(Cl)c(F)c5=O)[C@@H]5OC(C)(C)O[C@H]45)cc(F)c3cc2Cl)cc1
InChIInChI=1S/C38H34Cl2F2N4O6/c1-38(2)51-33-23(13-31(34(33)52-38)46-20-43-35(40)32(42)37(46)47)19-50-26-14-29(41)27-16-28(39)36(44-30(27)15-26)45(17-21-5-9-24(48-3)10-6-21)18-22-7-11-25(49-4)12-8-22/h5-16,20,31,33-34H,17-19H2,1-4H3/t31-,33-,34+/m1/s1
InChIKeyIHFIOJGGIWFDJE-VSACWKETSA-N
MW751.61 g/mol
LogP7.68
Rot. Bonds11

About 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one

3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one (PubChem CID 163281992) has the molecular formula C38H34Cl2F2N4O6 and a molecular weight of 751.61 g/mol. Its IUPAC name is 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
PubChem CID163281992
Molecular FormulaC38H34Cl2F2N4O6
Molecular Weight751.61 g/mol
Exact Mass750.18
IUPAC Name3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(OCC4=C[C@@H](n5cnc(Cl)c(F)c5=O)[C@@H]5OC(C)(C)O[C@H]45)cc(F)c3cc2Cl)cc1
InChIInChI=1S/C38H34Cl2F2N4O6/c1-38(2)51-33-23(13-31(34(33)52-38)46-20-43-35(40)32(42)37(46)47)19-50-26-14-29(41)27-16-28(39)36(44-30(27)15-26)45(17-21-5-9-24(48-3)10-6-21)18-22-7-11-25(49-4)12-8-22/h5-16,20,31,33-34H,17-19H2,1-4H3/t31-,33-,34+/m1/s1
InChIKeyIHFIOJGGIWFDJE-VSACWKETSA-N
XLogP7.68
TPSA97.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.61
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one?
The IUPAC name of 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one (CID 163281992) is 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one.
What is the SMILES notation for 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one?
The canonical SMILES for 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3cc(OCC4=C[C@@H](n5cnc(Cl)c(F)c5=O)[C@@H]5OC(C)(C)O[C@H]45)cc(F)c3cc2Cl)cc1.
What is the InChIKey of 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one?
The InChIKey is IHFIOJGGIWFDJE-VSACWKETSA-N. The full InChI is InChI=1S/C38H34Cl2F2N4O6/c1-38(2)51-33-23(13-31(34(33)52-38)46-20-43-35(40)32(42)37(46)47)19-50-26-14-29(41)27-16-28(39)36(44-30(27)15-26)45(17-21-5-9-24(48-3)10-6-21)18-22-7-11-25(49-4)12-8-22/h5-16,20,31,33-34H,17-19H2,1-4H3/t31-,33-,34+/m1/s1.
What are the key properties of 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one?
3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one has a molecular weight of 751.61 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6R,6aS)-4-[[2-[bis[(4-methoxyphenyl)methyl]amino]-3-chloro-5-fluoroquinolin-7-yl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one is sourced from PubChem (CID 163281992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).